1-(3,5-difluorophenyl)-2,2-diethoxyethanol

C12H16F2O3 — CID 79496044

IUPAC1-(3,5-difluorophenyl)-2,2-diethoxyethanol
SMILESCCOC(OCC)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H16F2O3/c1-3-16-12(17-4-2)11(15)8-5-9(13)7-10(14)6-8/h5-7,11-12,15H,3-4H2,1-2H3
InChIKeySWVYKGXRTXOUQV-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.40
Rot. Bonds6

About 1-(3,5-difluorophenyl)-2,2-diethoxyethanol

1-(3,5-difluorophenyl)-2,2-diethoxyethanol (PubChem CID 79496044) has the molecular formula C12H16F2O3 and a molecular weight of 246.25 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-2,2-diethoxyethanol.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-2,2-diethoxyethanol
PubChem CID79496044
Molecular FormulaC12H16F2O3
Molecular Weight246.25 g/mol
Exact Mass246.11
IUPAC Name1-(3,5-difluorophenyl)-2,2-diethoxyethanol
SMILESCCOC(OCC)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H16F2O3/c1-3-16-12(17-4-2)11(15)8-5-9(13)7-10(14)6-8/h5-7,11-12,15H,3-4H2,1-2H3
InChIKeySWVYKGXRTXOUQV-UHFFFAOYSA-N
XLogP2.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-1-(3-fluoro-5-methylphenyl)propan-1-ol
CID 79704820
2-cyclohexyl-1-(3,5-difluorophenyl)-2-ethoxyethanol
CID 116756591
(1R)-2,2-diethoxy-1-phenylethanol
CID 24856463
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
2-ethoxy-1-(3-fluoro-5-methylphenyl)-2-phenylethanol
CID 116757127
ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
CID 106532010
2,2-diethoxy-1-(3-methylphenyl)ethanol
CID 79494986
(1R)-2,2-diethoxy-1-naphthalen-2-ylethanol
CID 102400657
1-(3,5-difluorophenyl)propane-1,2,3-triol
CID 170817451
2,2-diethoxy-1-[3-(2-methylpropyl)phenyl]ethanol
CID 116543713
(3,5-difluorophenyl)-(1-ethoxycycloheptyl)methanol
CID 116756092
3-(3,5-difluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine
CID 105406605

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-2,2-diethoxyethanol?
The IUPAC name of 1-(3,5-difluorophenyl)-2,2-diethoxyethanol (CID 79496044) is 1-(3,5-difluorophenyl)-2,2-diethoxyethanol.
What is the SMILES notation for 1-(3,5-difluorophenyl)-2,2-diethoxyethanol?
The canonical SMILES for 1-(3,5-difluorophenyl)-2,2-diethoxyethanol is CCOC(OCC)C(O)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-2,2-diethoxyethanol?
The InChIKey is SWVYKGXRTXOUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O3/c1-3-16-12(17-4-2)11(15)8-5-9(13)7-10(14)6-8/h5-7,11-12,15H,3-4H2,1-2H3.
What are the key properties of 1-(3,5-difluorophenyl)-2,2-diethoxyethanol?
1-(3,5-difluorophenyl)-2,2-diethoxyethanol has a molecular weight of 246.25 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-2,2-diethoxyethanol is sourced from PubChem (CID 79496044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).